7-fluoro-3-methyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 17911
• Molecular Formular: C10H7FO3
• Molecular Mass: 194.1591832
• Monoisotopic Mass: 194.0379223
• SMILES: c12c(c(c(o1)C(=O)O)C)cccc2F
• Canonical SMILES: OC(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C10H7FO3/c1-5-6-3-2-4-7(11)9(6)14-8(5)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: POKSDBKGWXHSCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-methyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-fluoro-3-methyl-1-benzofuran-2-carboxylic acid
• Synonyms: 7-Fluoro-3-methyl-benzofuran-2-carboxylic acid; 7-Fluoro-3-methyl-1-benzofuran-2-carboxylic acid

Database IDs

• CAS Number: 852388-66-0
• MDL Number: MFCD06655338
• PubChem SID: 160981218
• PubChem CID: 2560313

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -3.11
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1

JChem

• Acid pKa: 2.9565935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13590221
• LogD (pH = 7.4): -1.1134474
• Log P: 2.3660765
• Molar Refractivity: 47.2904 cm^3
• Polarizability: 18.516685 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Partition Coefficient: 1.808
• Hydrophobicity(logP): 2.86

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%